GENERAL INFO

Title: 000009395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 1 O 6 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1235.54914022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9384 -0.3598 -3.5373 7.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4551 -100.6569 -117.8876 3.7309 -12.2523 0.8998

JOB |

Energies

Energy Value Units
SCF Done: -1235.54913017 Eh
Zero-point correction 0.236859 Eh
Thermal correction to Energy 0.256879 Eh
Thermal correction to Enthalpy 0.257823 Eh
Thermal correction to Gibbs Free Energy 0.183280 Eh
Sum of electronic and zero-point Energies -1235.312271 Eh
Sum of electronic and thermal Energies -1235.292251 Eh
Sum of electronic and thermal Enthalpies -1235.291307 Eh
Sum of electronic and thermal Free Energies -1235.365850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9678 0.1584 -3.4932 7.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5348 -100.4623 -117.8742 2.0397 -11.1103 1.4439

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